ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

C14H18F3NO2S — CID 66934185

IUPACethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc([C@H](C)C(F)(F)F)sc2CC1
InChIInChI=1S/C14H18F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyWKBCDLXSNYVBBS-VIFPVBQESA-N
MW321.36 g/mol
LogP3.97
Rot. Bonds2

About ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate

ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (PubChem CID 66934185) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
PubChem CID66934185
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Nameethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
SMILESCCOC(=O)N1CCc2cc([C@H](C)C(F)(F)F)sc2CC1
InChIInChI=1S/C14H18F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8-9H,3-7H2,1-2H3/t9-/m0/s1
InChIKeyWKBCDLXSNYVBBS-VIFPVBQESA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate with MolForge

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Related Compounds

2-(1-Trifluoromethyl-vinyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934025
Ethyl 4-methyl-2-(2,2,2-trifluoroacetyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934154
Ethyl 3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934179
ethyl (7R)-3-(2,2,2-trifluoroethyl)-2-thia-9-azatricyclo[5.4.1.04,12]dodeca-1(12),3-diene-9-carboxylate
CID 66934180
Ethyl 2-(1,1,1-trifluoropropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934183
2-(2,2,2-Trifluoro-acetyl)-4,5,7,8-tetrahydro-thieno[2,3-d]azepine-6-carboxylic acid ethyl ester
CID 66934262
Ethyl 2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934306
3-(6-Ethoxycarbonyl-4-methyl-4,5,7,8-tetrahydrothieno[2,3-d]azepin-2-yl)-4,4,4-trifluorobutanoic acid
CID 66934395
4-Methyl-1-trifluoromethyl-2,3,4,5,7,8-hexahydro-1H-9-thia-6-aza-cyclopenta[a]azulene-6-carboxylic acid ethyl ester
CID 66934433
Ethyl 3-bromo-4-methyl-2-(2,2,2-trifluoroethyl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 66934510
Ethyl 2-(4-ethoxy-1,1,1-trifluoro-4-oxobutan-2-yl)-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68345958
Tert-butyl 2-[2-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate
CID 68474323

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The IUPAC name of ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate (CID 66934185) is ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is CCOC(=O)N1CCc2cc([C@H](C)C(F)(F)F)sc2CC1.
What is the InChIKey of ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
The InChIKey is WKBCDLXSNYVBBS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-3-20-13(19)18-6-4-10-8-12(9(2)14(15,16)17)21-11(10)5-7-18/h8-9H,3-7H2,1-2H3/t9-/m0/s1.
What are the key properties of ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate?
ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate has a molecular weight of 321.36 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1,1,1-trifluoropropan-2-yl]-4,5,7,8-tetrahydrothieno[2,3-d]azepine-6-carboxylate is sourced from PubChem (CID 66934185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).